On Tue, Sep 28, 2010, hirdesh kumar wrote:
> I think the output file is ok. Here I am attaching the file also.
Note that the bond energy goes way up after the beginning:
BOND = 65.1407 ANGLE = 334.6578 DIHED = 1240.7220
VDWAALS = 7660.9348 EEL = -61499.2708 HBOND = 0.0000
1-4 VDW = 625.3368 1-4 EEL = 3415.2644 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
100 -6.2779E+04 9.0324E-01 1.0212E+01 OH 391
BOND = 3427.4642 ANGLE = 276.7173 DIHED = 1242.3886
VDWAALS = 5041.2390 EEL = -76870.7366 HBOND = 0.0000
1-4 VDW = 567.1121 1-4 EEL = 3329.3178 RESTRAINT = 207.7661
EAMBER = -62986.4975
This probably means that you do have the bond defined, but something else in
the structure is keeping the S--S atoms apart. You might either examine
carefully the starting structure around this region, and try a short run (like
10-30 steps) to see if you can figure out what is going on.
....dac
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Received on Tue Sep 28 2010 - 05:00:06 PDT
